data_tazm
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             tazieffite
_chemical_melting_point           ?
_chemical_formula_moiety          
'As51.28 Bi36.72 Cl32 Pb81.04 S208 Sn2.00 NH4 0.96'
_chemical_formula_sum
 'As51.28 Bi36.72 Cl32 Pb81.04 S208 Sn2.00 NH4 0.96'
_chemical_formula_weight          9383.90
 
_chemical_special_details
;
The non-integer number of atoms in the unit-cell is due to the occurrence 
of partially occupied sites and substitutional disorder.
;

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'S'  'S'   0.3331   0.5567
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.3639   0.7018
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'As'  'As'  -0.9300   1.0051
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sn'  'Sn'   0.0259   5.4591
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pb'  'Pb'  -4.0753   8.5060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Bi'  'Bi'  -4.0111   8.9310
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cd'  'Cd'   0.1185   4.6533
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Se'  'Se'  -0.7943   1.1372
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Na'  'Na'   0.1353   0.1239
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    'C 1 2/c 1'
_symmetry_space_group_name_Hall   '-C 2yc'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    8.3520(17)
_cell_length_b                    45.592(9)
_cell_length_c                    27.261(6)
_cell_angle_alpha                 90.00
_cell_angle_beta                  98.84(3)
_cell_angle_gamma                 90.00
_cell_volume                      10257(4)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        needle
_exptl_crystal_colour             silver
_exptl_crystal_size_max           0.300 
_exptl_crystal_size_mid           0.010
_exptl_crystal_size_min           0.006
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     6.077
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              15800
_exptl_absorpt_coefficient_mu     117.715
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    'program MULABS (Blessing R.H., 1995)'
 
_exptl_special_details
;
The absorption correction was performed by using the program MULABS which 
implements a semi-empirical method for absorption correction using multiple 
scanned reflections, following the algorithm published by Blessing R.H., 1995, 
Acta Cryst. A51, 33-38.
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      1.00000
_diffrn_radiation_type            'synchrotron'
_diffrn_radiation_source          'synchrotron'
_diffrn_radiation_monochromator   'Si 111; Si 220'
_diffrn_measurement_device_type   'Mar CCD plate'
_diffrn_measurement_method        'integration of the spots (Denzo program)'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             5748
_diffrn_reflns_av_R_equivalents   0.0513
_diffrn_reflns_av_sigmaI/netI     0.0979
_diffrn_reflns_limit_h_min        -7
_diffrn_reflns_limit_h_max        8
_diffrn_reflns_limit_k_min        -48
_diffrn_reflns_limit_k_max        48
_diffrn_reflns_limit_l_min        -24
_diffrn_reflns_limit_l_max        29
_diffrn_reflns_theta_min          2.47
_diffrn_reflns_theta_max          32.54
_diffrn_special_details
;
The resolution of the collected data is approximately 0.90 Å depending on 
the area of the detector and on the large unit cell of tazieffite. The 
wavelength (1 Å) and the crystal-to-detector distance (40 mm) were selected
for a correct measuring of the intensity of an enough number of reflections,
without severe overlapping. Higher resolution data may be collected by 
reducing the sample-to-detector distance and using a wavelength of 0.70, 
but this leads to the overlapping of a great number of reflections, 
which as a consequence cannot be correctly measured. 
The low completeness of the data is due to the collection system, as well 
as to the collection of data for a limited portion of the Ewald sphere. 
;
_reflns_number_total              5748
_reflns_number_gt                 4271
_reflns_threshold_expression      >4sigma(Fo)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         'Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    '.'
_refine_ls_hydrogen_treatment     none
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          5748
_refine_ls_number_parameters      474
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0689
_refine_ls_R_factor_gt            0.0770
_refine_ls_wR_factor_ref          0.0851
_refine_ls_wR_factor_gt           0.0847
_refine_ls_goodness_of_fit_ref    0.851
_refine_ls_restrained_S_all       0.851
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Pb1 Pb 0.3865(2) 0.121622(14) 0.51216(3) 0.0511(2) Uani 1 1 d . . .
Pb2 Pb 0.8868(2) 0.121456(14) 0.51229(3) 0.0490(2) Uani 1 1 d . . .
Pb3 Pb 0.3111(2) 0.072565(15) 0.37217(3) 0.0504(2) Uani 1 1 d . . .
Pb4 Pb 0.8107(2) 0.072358(15) 0.37239(3) 0.0511(2) Uani 1 1 d . . .
Pb5 Pb 0.3109(2) 0.173196(15) 0.37403(3) 0.0500(2) Uani 1 1 d . . .
Pb6 Pb 0.8095(2) 0.173492(16) 0.37464(3) 0.0535(2) Uani 1 1 d . . .
Pb7 Pb 0.74623(10) 0.987833(14) 0.74961(3) 0.0519(2) Uani 1 1 d . . .
Pb8 Pb 0.74432(11) 0.231037(15) 0.24996(3) 0.0635(2) Uani 1 1 d . . .
Pb9 Pb 0.9600(2) 0.088753(17) 0.66171(3) 0.0592(3) Uani 0.938(4) 1 d P . .
Na9 Na 0.9600(2) 0.088753(17) 0.66171(3) 0.0592(3) Uani 0.062(4) 1 d P . .
Pb10 Pb 0.4583(2) 0.089415(17) 0.66387(3) 0.0612(3) Uani 0.942(4) 1 d P . .
Na10 Na 0.4583(2) 0.089415(17) 0.66387(3) 0.0612(3) Uani 0.058(4) 1 d P . .
Bi11 Bi 0.2412(3) 0.17683(4) 0.74579(8) 0.0505(4) Uiso 0.3256(16) 1 d P . .
As11 As 0.2453(4) 0.15300(5) 0.75127(11) 0.0505(4) Uiso 0.6744(16) 1 d P . .
Bi1A Bi 0.5645(3) 0.25499(3) 0.37431(3) 0.0521(3) Uani 0.711(4) 1 d P . .
As1B As 0.5645(3) 0.25499(3) 0.37431(3) 0.0521(3) Uani 0.289(4) 1 d P . .
As1 As 0.4347(8) 0.24666(8) 0.62661(9) 0.0698(7) Uani 1 1 d . . .
Bi2A Bi 0.1231(2) 0.20938(2) 0.49898(4) 0.0587(4) Uani 0.686(5) 1 d P . .
As2B As 0.1231(2) 0.20938(2) 0.49898(4) 0.0587(4) Uani 0.314(5) 1 d P . .
Bi2B Bi 0.6169(11) 0.20835(12) 0.49768(17) 0.0639(8) Uiso 0.374(5) 1 d P . .
As2A As 0.6239(18) 0.20833(18) 0.4901(3) 0.0639(8) Uiso 0.626(5) 1 d P . .
Bi3A Bi 0.1911(14) 0.17301(12) 0.62672(19) 0.0588(8) Uiso 0.207(4) 1 d P . .
As3B As 0.1905(11) 0.16597(10) 0.61939(14) 0.0588(8) Uiso 0.793(4) 1 d P . .
Bi4A Bi 0.6796(3) 0.16706(3) 0.61992(3) 0.0504(4) Uani 0.618(4) 1 d P . .
As4B As 0.6796(3) 0.16706(3) 0.61992(3) 0.0504(4) Uani 0.382(4) 1 d P . .
Bi5A Bi 0.1209(14) 0.03977(10) 0.49895(17) 0.0620(8) Uiso 0.310(5) 1 d P . .
As5B As 0.1236(18) 0.04500(12) 0.5039(2) 0.0620(8) Uiso 0.690(5) 1 d P . .
Bi6A Bi 0.6226(3) 0.04079(2) 0.49917(4) 0.0605(5) Uani 0.573(5) 1 d P . .
As6B As 0.6226(3) 0.04079(2) 0.49917(4) 0.0605(5) Uani 0.427(5) 1 d P . .
Bi7A Bi 0.936(2) 0.00445(14) 0.6160(3) 0.0600(9) Uiso 0.173(5) 1 d P . .
As7B As 0.9344(11) 0.00893(8) 0.62957(15) 0.0600(9) Uiso 0.827(5) 1 d P . .
Bi8A Bi 0.4327(3) 0.00658(3) 0.62309(4) 0.0616(4) Uani 0.608(4) 1 d P . .
As8B As 0.4327(3) 0.00658(3) 0.62309(4) 0.0616(4) Uani 0.392(4) 1 d P . .
Cd1A Cd 0.0000 0.12313(4) 0.2500 0.0584(5) Uani 0.50 2 d SP . .
Pb1B Pb 0.0000 0.12313(4) 0.2500 0.0584(5) Uani 0.20 2 d SP . .
Sn1C Sn 0.0000 0.12313(4) 0.2500 0.0584(5) Uani 0.30 2 d SP . .
Cd2A Cd 0.5000 0.12322(3) 0.2500 0.0574(4) Uani 0.50 2 d SP . .
Pb2B Pb 0.5000 0.12322(3) 0.2500 0.0574(4) Uani 0.30 2 d SP . .
Sn2C Sn 0.5000 0.12322(3) 0.2500 0.0574(4) Uani 0.20 2 d SP . .
S1 S 0.1573(16) 0.11787(12) 0.5934(2) 0.0728(17) Uani 1 1 d . . .
S2 S 0.6610(17) 0.11471(12) 0.5889(2) 0.0749(16) Uani 1 1 d . . .
S3 S 0.0888(15) 0.08673(11) 0.4522(2) 0.0669(16) Uani 1 1 d . . .
S4 S 0.5905(14) 0.08786(11) 0.4529(2) 0.0632(15) Uani 1 1 d . . .
S5 S 0.0971(14) 0.16123(11) 0.4522(2) 0.0646(14) Uani 1 1 d . . .
S6 S 0.5963(14) 0.16111(11) 0.4554(2) 0.0661(14) Uani 1 1 d . . .
S7 S 0.4606(13) 0.29193(10) 0.67185(18) 0.0534(12) Uani 1 1 d . . .
S8 S 0.5405(12) 0.20785(10) 0.32415(17) 0.0528(12) Uani 1 1 d . . .
S9 S 0.0354(13) 0.12354(9) 0.34305(19) 0.0488(13) Uani 1 1 d . . .
S10 S 0.5304(11) 0.12330(8) 0.34356(17) 0.0403(13) Uani 1 1 d . . .
S11 S 0.0391(12) 0.03778(9) 0.32594(17) 0.0518(12) Uani 1 1 d . . .
S12 S 0.4645(12) 0.96170(10) 0.67691(18) 0.0573(13) Uani 1 1 d . . .
S13 S 0.7586(6) 0.08597(9) 0.2496(2) 0.0628(13) Uani 1 1 d . . .
S14 S 0.7563(6) 0.16048(9) 0.2505(2) 0.0642(13) Uani 1 1 d . . .
S15 S 0.3889(14) 0.06108(10) 0.55286(19) 0.0565(14) Uani 1 1 d . . .
S16 S 0.9203(14) 0.06222(10) 0.5553(2) 0.0586(17) Uani 1 1 d . . .
S17 S 0.6236(7) 0.97949(10) 0.56393(19) 0.0495(15) Uani 1 1 d . . .
S18 S 0.8456(12) 0.02004(10) 0.4355(2) 0.0642(14) Uani 1 1 d . . .
S19 S 0.7201(10) 0.03153(9) 0.66811(18) 0.0555(12) Uani 1 1 d . . .
S20 S 0.1645(6) 0.03219(10) 0.6688(2) 0.0509(15) Uani 1 1 d . . .
S21 S 0.2453(8) 0.22648(11) 0.6700(2) 0.0619(19) Uani 1 1 d . . .
S22 S 0.6724(8) 0.22546(11) 0.6698(2) 0.0613(19) Uani 1 1 d . . .
S23 S 0.3830(7) 0.22728(12) 0.4391(2) 0.0553(17) Uani 1 1 d . . .
S24 S 0.8329(12) 0.22671(11) 0.4403(2) 0.0686(16) Uani 1 1 d . . .
S25 S 0.3735(8) 0.18407(10) 0.56052(19) 0.0505(17) Uani 1 1 d . . .
S26 S 0.9375(9) 0.18552(10) 0.56139(19) 0.0577(19) Uani 1 1 d . . .
S27 S 0.9312(8) 0.15957(12) 0.6926(2) 0.0686(19) Uani 1 1 d . . .
S28 S 0.4974(8) 0.15432(10) 0.69635(19) 0.0528(14) Uani 1 1 d . . .
S29 S 0.5000 0.03409(14) 0.7500 0.0594(17) Uani 1 2 d S . .
S30 S 0.0000 0.22147(15) 0.7500 0.0668(18) Uani 1 2 d S . .
S31 S 0.2468(7) 0.10007(9) 0.74738(19) 0.0582(11) Uani 1 1 d . . .

_atom_site_U_iso_or_equiv_special_details
;
Additional 2 Cl atoms per formula unit are substituting in the S sites.

The high atomic displacement factors and relative differences between them 
are related to the highly disordered character of the mineral which shows
several atomic substitutions.
;
 
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Pb1 0.0474(6) 0.0488(4) 0.0570(5) 0.0002(3) 0.0082(11) 0.0009(7)
Pb2 0.0460(6) 0.0464(4) 0.0545(5) 0.0003(3) 0.0075(11) 0.0010(7)
Pb3 0.0477(6) 0.0479(4) 0.0566(4) -0.0004(3) 0.0105(11) 0.0003(8)
Pb4 0.0487(6) 0.0485(4) 0.0569(4) -0.0002(3) 0.0105(11) 0.0003(8)
Pb5 0.0466(5) 0.0469(4) 0.0562(4) -0.0005(3) 0.0072(10) -0.0001(8)
Pb6 0.0501(6) 0.0504(4) 0.0597(5) -0.0002(3) 0.0072(11) 0.0001(9)
Pb7 0.0489(6) 0.0490(3) 0.0577(4) -0.0001(3) 0.0078(14) 0.0003(4)
Pb8 0.0593(7) 0.0610(4) 0.0694(5) -0.0001(4) 0.0074(15) -0.0003(4)
Pb9 0.0553(7) 0.0566(5) 0.0655(6) 0.0008(4) 0.0087(12) 0.0008(9)
Na9 0.0553(7) 0.0566(5) 0.0655(6) 0.0008(4) 0.0087(12) 0.0008(9)
Pb10 0.0573(7) 0.0583(5) 0.0674(6) -0.0002(4) 0.0081(12) 0.0003(10)
Na10 0.0573(7) 0.0583(5) 0.0674(6) -0.0002(4) 0.0081(12) 0.0003(10)
Bi1A 0.0486(7) 0.0487(5) 0.0587(6) 0.0002(4) 0.0078(13) -0.0001(9)
As1B 0.0486(7) 0.0487(5) 0.0587(6) 0.0002(4) 0.0078(13) -0.0001(9)
As1 0.066(2) 0.0632(15) 0.0793(16) 0.0017(11) 0.009(4) 0.001(3)
Bi2A 0.0552(8) 0.0557(6) 0.0646(7) 0.0009(4) 0.0071(10) 0.0004(6)
As2B 0.0552(8) 0.0557(6) 0.0646(7) 0.0009(4) 0.0071(10) 0.0004(6)
Bi4A 0.0481(7) 0.0475(5) 0.0559(6) -0.0008(4) 0.0086(7) 0.0016(8)
As4B 0.0481(7) 0.0475(5) 0.0559(6) -0.0008(4) 0.0086(7) 0.0016(8)
Bi6A 0.0586(9) 0.0571(7) 0.0668(8) -0.0010(5) 0.0127(10) 0.0020(11)
As6B 0.0586(9) 0.0571(7) 0.0668(8) -0.0010(5) 0.0127(10) 0.0020(11)
Bi8A 0.0583(9) 0.0587(7) 0.0679(7) -0.0006(5) 0.0102(14) 0.0000(8)
As8B 0.0583(9) 0.0587(7) 0.0679(7) -0.0006(5) 0.0102(14) 0.0000(8)
Cd1A 0.0533(12) 0.0571(9) 0.0649(11) 0.000 0.009(2) 0.000
Pb1B 0.0533(12) 0.0571(9) 0.0649(11) 0.000 0.009(2) 0.000
Sn1C 0.0533(12) 0.0571(9) 0.0649(11) 0.000 0.009(2) 0.000
Cd2A 0.0547(12) 0.0554(8) 0.0622(10) 0.000 0.009(2) 0.000
Pb2B 0.0547(12) 0.0554(8) 0.0622(10) 0.000 0.009(2) 0.000
Sn2C 0.0547(12) 0.0554(8) 0.0622(10) 0.000 0.009(2) 0.000
S1 0.071(5) 0.076(3) 0.073(3) -0.003(3) 0.016(6) -0.006(5)
S2 0.071(4) 0.075(3) 0.080(3) -0.005(3) 0.013(6) -0.004(5)
S3 0.061(4) 0.063(3) 0.073(3) -0.004(2) -0.001(5) -0.008(5)
S4 0.062(4) 0.058(3) 0.067(3) -0.003(2) 0.002(5) -0.010(5)
S5 0.059(4) 0.060(3) 0.075(3) 0.002(2) 0.011(7) 0.008(6)
S6 0.058(4) 0.063(3) 0.077(3) 0.004(2) 0.010(7) 0.005(6)
S7 0.048(3) 0.050(2) 0.058(3) 0.000(2) -0.006(5) -0.009(5)
S8 0.046(3) 0.051(3) 0.058(3) -0.0016(19) -0.004(5) -0.008(5)
S9 0.049(4) 0.045(2) 0.056(3) -0.0001(18) 0.017(5) -0.003(3)
S10 0.041(4) 0.0352(19) 0.047(2) -0.0025(16) 0.013(4) -0.002(2)
S11 0.044(3) 0.045(2) 0.059(3) -0.0017(19) -0.012(5) 0.004(5)
S12 0.047(3) 0.051(2) 0.066(3) 0.000(2) -0.014(5) 0.006(5)
S13 0.065(4) 0.051(2) 0.069(3) 0.000(2) -0.001(8) 0.001(2)
S14 0.063(4) 0.052(2) 0.073(3) -0.001(2) -0.004(9) 0.003(2)
S15 0.054(4) 0.056(3) 0.060(3) 0.004(2) 0.009(5) 0.001(4)
S16 0.058(5) 0.055(3) 0.063(3) 0.003(2) 0.010(5) 0.002(4)
S17 0.045(4) 0.052(2) 0.055(3) 0.000(2) 0.016(3) 0.002(2)
S18 0.065(4) 0.062(3) 0.071(3) -0.001(2) 0.026(5) -0.001(4)
S19 0.060(3) 0.051(2) 0.057(3) 0.003(2) 0.012(4) 0.000(3)
S20 0.048(4) 0.047(2) 0.058(3) 0.000(2) 0.011(3) 0.004(2)
S21 0.061(5) 0.059(3) 0.066(3) 0.003(2) 0.011(3) 0.000(3)
S22 0.061(5) 0.057(3) 0.066(3) 0.003(2) 0.010(3) -0.003(3)
S23 0.053(5) 0.057(3) 0.058(3) -0.003(2) 0.016(3) 0.002(3)
S24 0.063(4) 0.067(3) 0.074(4) -0.002(2) 0.004(5) -0.002(4)
S25 0.049(5) 0.048(2) 0.056(3) -0.0044(19) 0.014(3) -0.006(2)
S26 0.059(6) 0.056(3) 0.058(3) -0.005(2) 0.008(3) 0.000(3)
S27 0.067(5) 0.065(3) 0.077(4) 0.003(3) 0.025(3) 0.002(3)
S28 0.042(4) 0.051(2) 0.066(3) 0.008(2) 0.009(3) 0.000(3)
S29 0.059(4) 0.059(4) 0.060(4) 0.000 0.011(5) 0.000
S30 0.063(5) 0.059(4) 0.078(5) 0.000 0.011(6) 0.000
S31 0.054(3) 0.060(2) 0.061(3) 0.000(2) 0.011(8) -0.001(2)
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Pb1 S2 2.874(10) . ?
Pb1 S4 2.954(9) . ?
Pb1 S15 2.974(5) . ?
Pb1 S6 3.089(9) . ?
Pb2 S1 2.913(10) 1_655 ?
Pb2 S16 2.940(5) . ?
Pb2 S3 2.980(9) 1_655 ?
Pb2 S2 3.038(11) . ?
Pb3 S11 2.896(8) . ?
Pb3 S12 2.918(8) 5_666 ?
Pb3 S17 2.945(5) 5_666 ?
Pb3 S4 3.033(9) . ?
Pb3 S10 3.123(7) . ?
Pb4 S11 2.910(8) 1_655 ?
Pb4 S12 2.924(8) 5_666 ?
Pb4 S18 2.929(5) . ?
Pb4 S3 3.001(9) 1_655 ?
Pb5 S7 2.892(8) 7_556 ?
Pb5 S8 2.971(8) . ?
Pb5 S5 3.032(10) . ?
Pb5 S23 3.043(5) . ?
Pb5 S6 3.046(9) . ?
Pb5 S10 3.114(7) . ?
Pb6 S8 2.906(8) . ?
Pb6 S7 2.920(8) 7_656 ?
Pb6 S5 2.998(9) 1_655 ?
Pb6 S24 3.004(5) . ?
Pb6 S6 3.089(10) . ?
Pb7 S29 2.947(4) 1_565 ?
Pb7 S19 2.967(5) 1_565 ?
Pb7 S20 3.014(5) 2_666 ?
Pb7 S12 3.074(7) . ?
Pb7 S12 3.100(8) 2_656 ?
Pb8 S21 2.917(5) 8 ?
Pb8 S22 2.955(5) 7_656 ?
Pb8 S30 2.976(5) 7_556 ?
Pb8 S8 3.027(8) . ?
Pb8 S8 3.063(8) 2_655 ?
Pb9 S1 2.981(10) 1_655 ?
Pb9 S20 3.083(5) 1_655 ?
Pb9 S16 3.114(5) . ?
Pb9 S31 3.120(6) 1_655 ?
Pb10 S2 3.071(10) . ?
Pb10 S28 3.092(5) . ?
Pb10 S31 3.127(5) . ?
Bi11 As11 1.097(3) . ?
Bi11 S27 2.502(6) 2_656 ?
Bi11 S28 2.692(6) 2_656 ?
Bi11 S27 2.877(7) 1_455 ?
Bi11 S30 2.878(5) . ?
Bi11 S28 2.887(7) . ?
Bi11 S21 3.069(6) . ?
Bi11 Bi3A 3.213(6) . ?
Bi11 Bi4A 3.646(2) 2_656 ?
As11 S27 2.302(7) 2_656 ?
As11 S28 2.391(7) 2_656 ?
As11 S31 2.415(6) . ?
Bi1A S8 2.539(5) . ?
Bi1A S23 2.800(6) . ?
Bi1A S22 2.807(7) 7_656 ?
Bi1A S21 2.812(7) 7_556 ?
Bi1A S24 2.947(8) . ?
As1 S21 2.307(9) . ?
As1 S22 2.354(8) . ?
As1 S7 2.397(6) . ?
Bi2A S5 2.532(5) . ?
Bi2A S26 2.700(7) 1_455 ?
Bi2A S25 2.728(6) . ?
Bi2A S24 2.804(9) 1_455 ?
Bi2A S23 3.021(6) . ?
Bi2B S6 2.436(7) . ?
Bi2B S23 2.480(9) . ?
Bi2B S24 2.695(12) . ?
Bi2B S25 3.060(10) . ?
As2A S6 2.349(10) . ?
As2A S23 2.423(13) . ?
As2A S24 2.514(17) . ?
Bi3A S25 2.584(10) . ?
Bi3A S26 2.612(11) 1_455 ?
Bi3A S1 2.673(8) . ?
Bi3A S21 2.716(8) . ?
Bi3A S28 3.063(11) . ?
Bi3A S27 3.083(11) 1_455 ?
As3B S1 2.308(7) . ?
As3B S25 2.519(10) . ?
As3B S26 2.595(10) 1_455 ?
Bi4A S2 2.529(5) . ?
Bi4A S27 2.679(7) . ?
Bi4A S28 2.823(6) . ?
Bi4A S25 2.913(7) . ?
Bi4A S26 2.992(7) . ?
Bi4A S22 2.995(6) . ?
Bi4A Bi11 3.646(2) 2_656 ?
Bi5A S3 2.484(7) . ?
Bi5A S16 2.646(13) 1_455 ?
Bi5A S15 2.665(14) . ?
Bi5A S18 2.804(13) 1_455 ?
Bi5A S17 3.064(11) 5_666 ?
Bi5A Bi7A 3.696(8) 5_656 ?
As5B S3 2.358(8) . ?
As5B S16 2.488(15) 1_455 ?
As5B S15 2.514(16) . ?
Bi6A S4 2.482(5) . ?
Bi6A S17 2.637(6) 5_666 ?
Bi6A S15 2.773(10) . ?
Bi6A S16 2.882(10) . ?
Bi6A S18 2.893(8) . ?
Bi7A S11 2.480(8) 5_656 ?
Bi7A S20 2.542(13) 1_655 ?
Bi7A S18 2.708(17) 5_756 ?
Bi7A S19 2.753(16) . ?
Bi7A S17 2.998(15) 1_545 ?
Bi7A S16 3.104(8) . ?
Bi7A Bi5A 3.696(8) 5_656 ?
As7B S20 2.308(9) 1_655 ?
As7B S19 2.439(11) . ?
As7B S11 2.444(6) 5_656 ?
Bi8A S12 2.508(5) 1_545 ?
Bi8A S17 2.732(6) 1_545 ?
Bi8A S19 2.768(8) . ?
Bi8A S18 2.878(9) 5_656 ?
Bi8A S20 2.965(6) . ?
Bi8A S15 3.124(5) . ?
Cd1A S9 2.508(5) 2 ?
Cd1A S9 2.508(5) . ?
Cd1A S13 2.632(5) 1_455 ?
Cd1A S13 2.632(5) 2_655 ?
Cd1A S14 2.655(5) 2_655 ?
Cd1A S14 2.655(5) 1_455 ?
Cd2A S10 2.524(5) 2_655 ?
Cd2A S10 2.524(5) . ?
Cd2A S14 2.731(5) . ?
Cd2A S14 2.731(5) 2_655 ?
Cd2A S13 2.749(5) 2_655 ?
Cd2A S13 2.749(5) . ?
S1 Pb2 2.913(10) 1_455 ?
S1 Na9 2.981(10) 1_455 ?
S1 Pb9 2.981(10) 1_455 ?
S3 Pb2 2.980(9) 1_455 ?
S3 Pb4 3.001(9) 1_455 ?
S5 Pb6 2.998(9) 1_455 ?
S7 Pb5 2.892(8) 7_556 ?
S7 Pb6 2.920(8) 7_656 ?
S8 Pb8 3.063(8) 2_655 ?
S11 As7B 2.444(6) 5_656 ?
S11 Bi7A 2.480(8) 5_656 ?
S11 Pb4 2.910(8) 1_455 ?
S12 As8B 2.508(5) 1_565 ?
S12 Bi8A 2.508(5) 1_565 ?
S12 Pb3 2.918(8) 5_666 ?
S12 Pb4 2.924(8) 5_666 ?
S12 Pb7 3.100(8) 2_656 ?
S13 Sn1C 2.632(5) 1_655 ?
S13 Pb1B 2.632(5) 1_655 ?
S13 Cd1A 2.632(5) 1_655 ?
S14 Sn1C 2.655(5) 1_655 ?
S14 Pb1B 2.655(5) 1_655 ?
S14 Cd1A 2.655(5) 1_655 ?
S16 As5B 2.488(15) 1_655 ?
S16 Bi5A 2.646(13) 1_655 ?
S17 As6B 2.637(6) 5_666 ?
S17 Bi6A 2.637(6) 5_666 ?
S17 As8B 2.732(6) 1_565 ?
S17 Bi8A 2.732(6) 1_565 ?
S17 Pb3 2.945(5) 5_666 ?
S17 Bi7A 2.998(15) 1_565 ?
S17 Bi5A 3.064(11) 5_666 ?
S18 Bi7A 2.708(17) 5_756 ?
S18 Bi5A 2.804(13) 1_655 ?
S18 Bi8A 2.878(9) 5_656 ?
S19 Pb7 2.967(4) 1_545 ?
S20 As7B 2.308(9) 1_455 ?
S20 Bi7A 2.542(13) 1_455 ?
S20 Pb7 3.014(5) 2_646 ?
S20 Pb9 3.083(5) 1_455 ?
S20 Na9 3.083(5) 1_455 ?
S21 Bi1A 2.812(7) 7_556 ?
S21 Pb8 2.917(5) 8_456 ?
S22 Bi1A 2.807(7) 7_656 ?
S22 Pb8 2.955(5) 7_656 ?
S24 Bi2A 2.804(9) 1_655 ?
S26 As3B 2.595(10) 1_655 ?
S26 Bi3A 2.612(11) 1_655 ?
S26 Bi2A 2.700(7) 1_655 ?
S26 As2B 2.700(7) 1_655 ?
S27 As11 2.302(7) 2_656 ?
S27 Bi11 2.502(6) 2_656 ?
S27 Bi11 2.877(7) 1_655 ?
S27 Bi3A 3.083(12) 1_655 ?
S28 As11 2.391(7) 2_656 ?
S28 Bi11 2.692(6) 2_656 ?
S29 Pb7 2.947(4) 2_646 ?
S29 Pb7 2.947(4) 1_545 ?
S30 Bi11 2.878(5) 2_556 ?
S30 Pb8 2.976(5) 8_456 ?
S30 Pb8 2.976(5) 7_556 ?
S31 Na9 3.120(6) 1_455 ?
S31 Pb9 3.120(6) 1_455 ?
S31 Na10 3.213(6) 2_656 ?
S31 Na9 3.272(5) 2_656 ?

_geom_bond_special_details
;
The occurrence of irrelevant bonds is due to the
structural complexity of tazieffite which is characterized 
by mixed and/or partially occupied sites. These irrelevant bonds
are only fictitious values, which correspond to split sites.
;
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
S2 Pb1 S4 83.0(3) . . ?
S2 Pb1 S15 70.6(2) . . ?
S4 Pb1 S15 75.5(2) . . ?
S2 Pb1 S6 88.8(3) . . ?
S4 Pb1 S6 67.1(2) . . ?
S15 Pb1 S6 139.1(3) . . ?
S1 Pb2 S16 68.3(2) 1_655 . ?
S1 Pb2 S3 87.1(3) 1_655 1_655 ?
S16 Pb2 S3 72.8(2) . 1_655 ?
S1 Pb2 S2 87.88(18) 1_655 . ?
S16 Pb2 S2 70.4(2) . . ?
S3 Pb2 S2 141.97(17) 1_655 . ?
S11 Pb3 S12 91.35(14) . 5_666 ?
S11 Pb3 S17 82.97(14) . 5_666 ?
S12 Pb3 S17 76.48(15) 5_666 5_666 ?
S11 Pb3 S4 155.02(15) . . ?
S12 Pb3 S4 88.8(2) 5_666 . ?
S17 Pb3 S4 72.78(15) 5_666 . ?
S11 Pb3 S10 138.42(15) . . ?
S12 Pb3 S10 80.76(19) 5_666 . ?
S17 Pb3 S10 133.03(19) 5_666 . ?
S4 Pb3 S10 66.15(18) . . ?
S11 Pb4 S12 91.93(14) 1_655 5_666 ?
S11 Pb4 S18 78.58(18) 1_655 . ?
S12 Pb4 S18 80.66(19) 5_666 . ?
S11 Pb4 S3 87.0(2) 1_655 1_655 ?
S12 Pb4 S3 156.24(15) 5_666 1_655 ?
S18 Pb4 S3 75.86(19) . 1_655 ?
S7 Pb5 S8 91.61(13) 7_556 . ?
S7 Pb5 S5 84.0(2) 7_556 . ?
S8 Pb5 S5 155.32(14) . . ?
S7 Pb5 S23 83.02(14) 7_556 . ?
S8 Pb5 S23 75.66(15) . . ?
S5 Pb5 S23 79.70(16) . . ?
S7 Pb5 S6 152.64(14) 7_556 . ?
S8 Pb5 S6 86.6(2) . . ?
S5 Pb5 S6 86.29(16) . . ?
S23 Pb5 S6 70.09(15) . . ?
S7 Pb5 S10 137.83(15) 7_556 . ?
S8 Pb5 S10 79.53(18) . . ?
S5 Pb5 S10 119.37(15) . . ?
S23 Pb5 S10 132.50(19) . . ?
S6 Pb5 S10 68.60(19) . . ?
S8 Pb6 S7 90.88(14) . 7_656 ?
S8 Pb6 S5 155.75(13) . 1_655 ?
S7 Pb6 S5 84.1(2) 7_656 1_655 ?
S8 Pb6 S24 79.73(18) . . ?
S7 Pb6 S24 80.56(19) 7_656 . ?
S5 Pb6 S24 76.05(18) 1_655 . ?
S8 Pb6 S6 87.0(3) . . ?
S7 Pb6 S6 153.84(15) 7_656 . ?
S5 Pb6 S6 87.18(15) 1_655 . ?
S24 Pb6 S6 73.41(19) . . ?
S29 Pb7 S19 63.34(15) 1_565 1_565 ?
S29 Pb7 S20 67.10(11) 1_565 2_666 ?
S19 Pb7 S20 94.79(12) 1_565 2_666 ?
S29 Pb7 S12 79.29(15) 1_565 . ?
S19 Pb7 S12 79.44(17) 1_565 . ?
S20 Pb7 S12 144.47(18) 2_666 . ?
S29 Pb7 S12 78.87(15) 1_565 2_656 ?
S19 Pb7 S12 139.3(2) 1_565 2_656 ?
S20 Pb7 S12 83.20(13) 2_666 2_656 ?
S12 Pb7 S12 79.24(16) . 2_656 ?
S21 Pb8 S22 94.60(13) 8 7_656 ?
S21 Pb8 S30 66.29(14) 8 7_556 ?
S22 Pb8 S30 66.09(14) 7_656 7_556 ?
S21 Pb8 S8 142.9(2) 8 . ?
S22 Pb8 S8 80.35(15) 7_656 . ?
S30 Pb8 S8 78.34(15) 7_556 . ?
S21 Pb8 S8 80.07(16) 8 2_655 ?
S22 Pb8 S8 142.21(18) 7_656 2_655 ?
S30 Pb8 S8 77.77(14) 7_556 2_655 ?
S8 Pb8 S8 81.99(14) . 2_655 ?
S1 Pb9 S20 93.3(2) 1_655 1_655 ?
S1 Pb9 S16 65.2(2) 1_655 . ?
S20 Pb9 S16 73.26(18) 1_655 . ?
S1 Pb9 S31 87.7(2) 1_655 1_655 ?
S20 Pb9 S31 74.77(13) 1_655 1_655 ?
S16 Pb9 S31 136.1(2) . 1_655 ?
S2 Pb10 S28 77.66(15) . . ?
S2 Pb10 S31 148.96(14) . . ?
S28 Pb10 S31 71.90(14) . . ?
As11 Bi11 S27 66.8(2) . 2_656 ?
As11 Bi11 S28 62.4(2) . 2_656 ?
S27 Bi11 S28 89.15(18) 2_656 2_656 ?
As11 Bi11 S27 78.7(2) . 1_455 ?
S27 Bi11 S27 71.7(2) 2_656 1_455 ?
S28 Bi11 S27 141.01(15) 2_656 1_455 ?
As11 Bi11 S30 134.6(2) . . ?
S27 Bi11 S30 73.56(16) 2_656 . ?
S28 Bi11 S30 139.09(13) 2_656 . ?
S27 Bi11 S30 68.41(15) 1_455 . ?
As11 Bi11 S28 72.6(2) . . ?
S27 Bi11 S28 138.25(18) 2_656 . ?
S28 Bi11 S28 62.98(19) 2_656 . ?
S27 Bi11 S28 109.98(16) 1_455 . ?
S30 Bi11 S28 147.51(13) . . ?
As11 Bi11 S21 145.0(2) . . ?
S27 Bi11 S21 138.7(2) 2_656 . ?
S28 Bi11 S21 125.72(19) 2_656 . ?
S27 Bi11 S21 87.97(18) 1_455 . ?
S30 Bi11 S21 65.52(14) . . ?
S28 Bi11 S21 82.07(16) . . ?
As11 Bi11 Bi3A 94.6(2) . . ?
S27 Bi11 Bi3A 131.5(3) 2_656 . ?
S28 Bi11 Bi3A 122.6(2) 2_656 . ?
S27 Bi11 Bi3A 60.5(2) 1_455 . ?
S30 Bi11 Bi3A 95.46(17) . . ?
S28 Bi11 Bi3A 60.0(2) . . ?
S21 Bi11 Bi3A 51.17(14) . . ?
As11 Bi11 Bi4A 75.2(2) . 2_656 ?
S27 Bi11 Bi4A 47.28(16) 2_656 2_656 ?
S28 Bi11 Bi4A 50.18(13) 2_656 2_656 ?
S27 Bi11 Bi4A 118.89(15) 1_455 2_656 ?
S30 Bi11 Bi4A 93.81(7) . 2_656 ?
S28 Bi11 Bi4A 113.10(13) . 2_656 ?
S21 Bi11 Bi4A 138.35(12) . 2_656 ?
Bi3A Bi11 Bi4A 169.45(13) . 2_656 ?
Bi11 As11 S27 87.2(2) . 2_656 ?
Bi11 As11 S28 93.6(2) . 2_656 ?
S27 As11 S28 102.0(2) 2_656 2_656 ?
Bi11 As11 S31 169.8(3) . . ?
S27 As11 S31 99.6(2) 2_656 . ?
S28 As11 S31 92.37(19) 2_656 . ?
S8 Bi1A S23 87.3(2) . . ?
S8 Bi1A S22 92.3(2) . 7_656 ?
S23 Bi1A S22 161.62(19) . 7_656 ?
S8 Bi1A S21 91.8(2) . 7_556 ?
S23 Bi1A S21 81.65(18) . 7_556 ?
S22 Bi1A S21 116.72(14) 7_656 7_556 ?
S8 Bi1A S24 87.0(2) . . ?
S23 Bi1A S24 81.49(16) . . ?
S22 Bi1A S24 80.1(2) 7_656 . ?
S21 Bi1A S24 163.1(2) 7_556 . ?
S21 As1 S22 99.9(2) . . ?
S21 As1 S7 95.4(3) . . ?
S22 As1 S7 95.4(3) . . ?
S5 Bi2A S26 87.4(2) . 1_455 ?
S5 Bi2A S25 86.6(2) . . ?
S26 Bi2A S25 84.38(14) 1_455 . ?
S5 Bi2A S24 87.6(2) . 1_455 ?
S26 Bi2A S24 86.7(2) 1_455 1_455 ?
S25 Bi2A S24 169.59(18) . 1_455 ?
S5 Bi2A S23 88.6(3) . . ?
S26 Bi2A S23 168.14(18) 1_455 . ?
S25 Bi2A S23 84.25(17) . . ?
S24 Bi2A S23 104.23(17) 1_455 . ?
S6 Bi2B S23 90.7(3) . . ?
S6 Bi2B S24 90.3(3) . . ?
S23 Bi2B S24 92.9(2) . . ?
S6 Bi2B S25 86.6(3) . . ?
S23 Bi2B S25 87.7(3) . . ?
S24 Bi2B S25 176.8(3) . . ?
S6 As2A S23 94.2(4) . . ?
S6 As2A S24 97.0(5) . . ?
S23 As2A S24 98.9(3) . . ?
S25 Bi3A S26 89.1(2) . 1_455 ?
S25 Bi3A S1 89.4(3) . . ?
S26 Bi3A S1 86.7(3) 1_455 . ?
S25 Bi3A S21 92.9(3) . . ?
S26 Bi3A S21 99.4(3) 1_455 . ?
S1 Bi3A S21 173.5(3) . . ?
S25 Bi3A S28 87.8(4) . . ?
S26 Bi3A S28 174.7(3) 1_455 . ?
S1 Bi3A S28 89.0(3) . . ?
S21 Bi3A S28 85.0(3) . . ?
S25 Bi3A S27 171.4(4) . 1_455 ?
S26 Bi3A S27 82.6(4) 1_455 1_455 ?
S1 Bi3A S27 87.9(3) . 1_455 ?
S21 Bi3A S27 90.6(3) . 1_455 ?
S28 Bi3A S27 100.4(2) . 1_455 ?
S25 Bi3A Bi11 134.1(4) . . ?
S26 Bi3A Bi11 130.0(4) 1_455 . ?
S1 Bi3A Bi11 112.6(2) . . ?
S21 Bi3A Bi11 61.67(16) . . ?
S28 Bi3A Bi11 54.70(16) . . ?
S27 Bi3A Bi11 54.33(17) 1_455 . ?
S1 As3B S25 99.9(4) . . ?
S1 As3B S26 95.2(4) . 1_455 ?
S25 As3B S26 90.9(2) . 1_455 ?
S2 Bi4A S27 97.3(3) . . ?
S2 Bi4A S28 92.3(3) . . ?
S27 Bi4A S28 83.02(15) . . ?
S2 Bi4A S25 93.6(3) . . ?
S27 Bi4A S25 165.13(18) . . ?
S28 Bi4A S25 86.47(18) . . ?
S2 Bi4A S26 95.7(3) . . ?
S27 Bi4A S26 83.28(19) . . ?
S28 Bi4A S26 164.90(18) . . ?
S25 Bi4A S26 105.72(13) . . ?
S2 Bi4A S22 170.6(2) . . ?
S27 Bi4A S22 81.12(17) . . ?
S28 Bi4A S22 78.29(15) . . ?
S25 Bi4A S22 86.48(15) . . ?
S26 Bi4A S22 93.35(16) . . ?
S2 Bi4A Bi11 116.30(14) . 2_656 ?
S27 Bi4A Bi11 43.32(14) . 2_656 ?
S28 Bi4A Bi11 47.09(13) . 2_656 ?
S25 Bi4A Bi11 122.26(13) . 2_656 ?
S26 Bi4A Bi11 117.83(13) . 2_656 ?
S22 Bi4A Bi11 56.53(11) . 2_656 ?
S3 Bi5A S16 86.3(3) . 1_455 ?
S3 Bi5A S15 89.1(3) . . ?
S16 Bi5A S15 95.3(2) 1_455 . ?
S3 Bi5A S18 86.9(3) . 1_455 ?
S16 Bi5A S18 87.1(4) 1_455 1_455 ?
S15 Bi5A S18 175.2(3) . 1_455 ?
S3 Bi5A S17 89.4(4) . 5_666 ?
S16 Bi5A S17 173.2(3) 1_455 5_666 ?
S15 Bi5A S17 79.3(4) . 5_666 ?
S18 Bi5A S17 98.0(2) 1_455 5_666 ?
S3 Bi5A Bi7A 92.6(2) . 5_656 ?
S16 Bi5A Bi7A 133.8(5) 1_455 5_656 ?
S15 Bi5A Bi7A 130.9(5) . 5_656 ?
S18 Bi5A Bi7A 46.8(3) 1_455 5_656 ?
S17 Bi5A Bi7A 51.6(3) 5_666 5_656 ?
S3 As5B S16 92.8(4) . 1_455 ?
S3 As5B S15 95.7(4) . . ?
S16 As5B S15 103.4(3) 1_455 . ?
S4 Bi6A S17 87.7(2) . 5_666 ?
S4 Bi6A S15 87.1(3) . . ?
S17 Bi6A S15 85.4(2) 5_666 . ?
S4 Bi6A S16 89.6(2) . . ?
S17 Bi6A S16 171.0(2) 5_666 . ?
S15 Bi6A S16 103.11(14) . . ?
S4 Bi6A S18 90.4(2) . . ?
S17 Bi6A S18 90.20(16) 5_666 . ?
S15 Bi6A S18 175.0(2) . . ?
S16 Bi6A S18 81.2(2) . . ?
S11 Bi7A S20 92.5(4) 5_656 1_655 ?
S11 Bi7A S18 90.8(4) 5_656 5_756 ?
S20 Bi7A S18 89.6(6) 1_655 5_756 ?
S11 Bi7A S19 91.0(4) 5_656 . ?
S20 Bi7A S19 88.8(3) 1_655 . ?
S18 Bi7A S19 177.7(5) 5_756 . ?
S11 Bi7A S17 89.4(4) 5_656 1_545 ?
S20 Bi7A S17 168.5(6) 1_655 1_545 ?
S18 Bi7A S17 101.8(3) 5_756 1_545 ?
S19 Bi7A S17 79.8(5) . 1_545 ?
S11 Bi7A S16 172.7(4) 5_656 . ?
S20 Bi7A S16 81.2(3) 1_655 . ?
S18 Bi7A S16 92.8(4) 5_756 . ?
S19 Bi7A S16 85.3(3) . . ?
S17 Bi7A S16 96.1(4) 1_545 . ?
S11 Bi7A Bi5A 96.0(2) 5_656 5_656 ?
S20 Bi7A Bi5A 137.6(6) 1_655 5_656 ?
S18 Bi7A Bi5A 49.0(3) 5_756 5_656 ?
S19 Bi7A Bi5A 132.3(6) . 5_656 ?
S17 Bi7A Bi5A 53.2(3) 1_545 5_656 ?
S16 Bi7A Bi5A 91.2(2) . 5_656 ?
S20 As7B S19 102.7(2) 1_655 . ?
S20 As7B S11 99.5(3) 1_655 5_656 ?
S19 As7B S11 99.8(3) . 5_656 ?
S12 Bi8A S17 87.6(2) 1_545 1_545 ?
S12 Bi8A S19 94.0(2) 1_545 . ?
S17 Bi8A S19 84.4(2) 1_545 . ?
S12 Bi8A S18 89.1(2) 1_545 5_656 ?
S17 Bi8A S18 88.65(15) 1_545 5_656 ?
S19 Bi8A S18 172.3(2) . 5_656 ?
S12 Bi8A S20 95.4(2) 1_545 . ?
S17 Bi8A S20 166.80(18) 1_545 . ?
S19 Bi8A S20 108.17(15) . . ?
S18 Bi8A S20 78.6(2) 5_656 . ?
S12 Bi8A S15 178.00(16) 1_545 . ?
S17 Bi8A S15 91.2(2) 1_545 . ?
S19 Bi8A S15 87.5(2) . . ?
S18 Bi8A S15 89.2(2) 5_656 . ?
S20 Bi8A S15 85.4(2) . . ?
S9 Cd1A S9 179.1(2) 2 . ?
S9 Cd1A S13 91.7(2) 2 1_455 ?
S9 Cd1A S13 88.8(2) . 1_455 ?
S9 Cd1A S13 88.8(2) 2 2_655 ?
S9 Cd1A S13 91.7(2) . 2_655 ?
S13 Cd1A S13 99.9(2) 1_455 2_655 ?
S9 Cd1A S14 87.8(2) 2 2_655 ?
S9 Cd1A S14 91.7(2) . 2_655 ?
S13 Cd1A S14 179.48(17) 1_455 2_655 ?
S13 Cd1A S14 79.96(15) 2_655 2_655 ?
S9 Cd1A S14 91.7(2) 2 1_455 ?
S9 Cd1A S14 87.8(2) . 1_455 ?
S13 Cd1A S14 79.96(15) 1_455 1_455 ?
S13 Cd1A S14 179.48(17) 2_655 1_455 ?
S14 Cd1A S14 100.2(2) 2_655 1_455 ?
S10 Cd2A S10 179.82(19) 2_655 . ?
S10 Cd2A S14 87.8(2) 2_655 . ?
S10 Cd2A S14 92.1(2) . . ?
S10 Cd2A S14 92.1(2) 2_655 2_655 ?
S10 Cd2A S14 87.8(2) . 2_655 ?
S14 Cd2A S14 103.1(2) . 2_655 ?
S10 Cd2A S13 92.7(2) 2_655 2_655 ?
S10 Cd2A S13 87.4(2) . 2_655 ?
S14 Cd2A S13 179.44(16) . 2_655 ?
S14 Cd2A S13 76.62(14) 2_655 2_655 ?
S10 Cd2A S13 87.4(2) 2_655 . ?
S10 Cd2A S13 92.7(2) . . ?
S14 Cd2A S13 76.62(14) . . ?
S14 Cd2A S13 179.44(16) 2_655 . ?
S13 Cd2A S13 103.7(2) 2_655 . ?
As3B S1 Bi3A 2.2(3) . . ?
As3B S1 Pb2 102.8(3) . 1_455 ?
Bi3A S1 Pb2 103.5(3) . 1_455 ?
As3B S1 Na9 106.5(3) . 1_455 ?
Bi3A S1 Na9 104.3(3) . 1_455 ?
Pb2 S1 Na9 93.5(4) 1_455 1_455 ?
As3B S1 Pb9 106.5(3) . 1_455 ?
Bi3A S1 Pb9 104.3(3) . 1_455 ?
Pb2 S1 Pb9 93.5(4) 1_455 1_455 ?
Na9 S1 Pb9 0.00(6) 1_455 1_455 ?
Bi4A S2 Pb1 98.1(3) . . ?
Bi4A S2 Pb2 97.0(3) . . ?
Pb1 S2 Pb2 89.90(16) . . ?
Bi4A S2 Pb10 98.3(3) . . ?
Pb1 S2 Pb10 93.8(4) . . ?
Pb2 S2 Pb10 163.6(2) . . ?
As5B S3 Bi5A 5.8(2) . . ?
As5B S3 Pb2 97.4(4) . 1_455 ?
Bi5A S3 Pb2 101.7(3) . 1_455 ?
As5B S3 Pb4 105.5(4) . 1_455 ?
Bi5A S3 Pb4 101.2(3) . 1_455 ?
Pb2 S3 Pb4 94.3(3) 1_455 1_455 ?
Bi6A S4 Pb1 101.5(3) . . ?
Bi6A S4 Pb3 100.4(2) . . ?
Pb1 S4 Pb3 94.2(3) . . ?
Bi2A S5 Pb6 101.0(2) . 1_455 ?
Bi2A S5 Pb5 100.6(3) . . ?
Pb6 S5 Pb5 88.03(15) 1_455 . ?
As2A S6 Bi2B 4.9(4) . . ?
As2A S6 Pb5 98.4(3) . . ?
Bi2B S6 Pb5 100.1(3) . . ?
As2A S6 Pb6 95.1(4) . . ?
Bi2B S6 Pb6 99.7(3) . . ?
Pb5 S6 Pb6 85.43(15) . . ?
As2A S6 Pb1 111.1(4) . . ?
Bi2B S6 Pb1 106.4(3) . . ?
Pb5 S6 Pb1 91.7(3) . . ?
Pb6 S6 Pb1 153.79(19) . . ?
As1 S7 Pb5 104.4(3) . 7_556 ?
As1 S7 Pb6 104.8(3) . 7_656 ?
Pb5 S7 Pb6 92.27(13) 7_556 7_656 ?
Bi1A S8 Pb6 102.1(2) . . ?
Bi1A S8 Pb5 101.9(3) . . ?
Pb6 S8 Pb5 90.17(13) . . ?
Bi1A S8 Pb8 93.4(2) . . ?
Pb6 S8 Pb8 91.8(3) . . ?
Pb5 S8 Pb8 163.82(17) . . ?
Bi1A S8 Pb8 93.0(2) . 2_655 ?
Pb6 S8 Pb8 164.59(18) . 2_655 ?
Pb5 S8 Pb8 89.7(3) . 2_655 ?
Pb8 S8 Pb8 84.16(12) . 2_655 ?
Cd2A S10 Pb5 107.4(2) . . ?
Cd2A S10 Pb3 106.22(19) . . ?
Pb5 S10 Pb3 94.7(2) . . ?
As7B S11 Bi7A 9.8(2) 5_656 5_656 ?
As7B S11 Pb3 104.8(3) 5_656 . ?
Bi7A S11 Pb3 99.5(4) 5_656 . ?
As7B S11 Pb4 105.8(3) 5_656 1_455 ?
Bi7A S11 Pb4 98.0(4) 5_656 1_455 ?
Pb3 S11 Pb4 92.11(12) . 1_455 ?
As8B S12 Bi8A 0.00(14) 1_565 1_565 ?
As8B S12 Pb3 100.7(3) 1_565 5_666 ?
Bi8A S12 Pb3 100.7(3) 1_565 5_666 ?
As8B S12 Pb4 99.2(2) 1_565 5_666 ?
Bi8A S12 Pb4 99.2(2) 1_565 5_666 ?
Pb3 S12 Pb4 91.13(13) 5_666 5_666 ?
As8B S12 Pb7 93.6(2) 1_565 . ?
Bi8A S12 Pb7 93.6(2) 1_565 . ?
Pb3 S12 Pb7 91.2(3) 5_666 . ?
Pb4 S12 Pb7 166.4(2) 5_666 . ?
As8B S12 Pb7 92.6(2) 1_565 2_656 ?
Bi8A S12 Pb7 92.6(2) 1_565 2_656 ?
Pb3 S12 Pb7 166.01(18) 5_666 2_656 ?
Pb4 S12 Pb7 91.0(3) 5_666 2_656 ?
Pb7 S12 Pb7 83.62(12) . 2_656 ?
Sn1C S13 Pb1B 0.00(5) 1_655 1_655 ?
Sn1C S13 Cd1A 0.00(5) 1_655 1_655 ?
Pb1B S13 Cd1A 0.00(5) 1_655 1_655 ?
Sn1C S13 Cd2A 101.77(14) 1_655 . ?
Pb1B S13 Cd2A 101.77(14) 1_655 . ?
Cd1A S13 Cd2A 101.77(14) 1_655 . ?
Sn1C S14 Pb1B 0.00(5) 1_655 1_655 ?
Sn1C S14 Cd1A 0.00(5) 1_655 1_655 ?
Pb1B S14 Cd1A 0.00(5) 1_655 1_655 ?
Sn1C S14 Cd2A 101.65(14) 1_655 . ?
Pb1B S14 Cd2A 101.65(14) 1_655 . ?
Cd1A S14 Cd2A 101.65(14) 1_655 . ?
As5B S15 Bi5A 5.0(3) . . ?
As5B S15 Bi6A 104.9(3) . . ?
Bi5A S15 Bi6A 100.8(2) . . ?
As5B S15 Pb1 96.8(3) . . ?
Bi5A S15 Pb1 100.1(3) . . ?
Bi6A S15 Pb1 94.5(2) . . ?
As5B S15 Bi8A 96.0(3) . . ?
Bi5A S15 Bi8A 93.3(2) . . ?
Bi6A S15 Bi8A 91.9(2) . . ?
Pb1 S15 Bi8A 163.8(2) . . ?
As5B S16 Bi5A 5.0(4) 1_655 1_655 ?
As5B S16 Bi6A 101.7(3) 1_655 . ?
Bi5A S16 Bi6A 97.6(2) 1_655 . ?
As5B S16 Pb2 95.6(3) 1_655 . ?
Bi5A S16 Pb2 98.9(3) 1_655 . ?
Bi6A S16 Pb2 94.5(2) . . ?
As5B S16 Bi7A 93.2(4) 1_655 . ?
Bi5A S16 Bi7A 90.2(3) 1_655 . ?
Bi6A S16 Bi7A 87.6(3) . . ?
Pb2 S16 Bi7A 170.4(3) . . ?
As5B S16 Pb9 131.5(5) 1_655 . ?
Bi5A S16 Pb9 134.8(4) 1_655 . ?
Bi6A S16 Pb9 125.8(4) . . ?
Pb2 S16 Pb9 90.26(13) . . ?
Bi7A S16 Pb9 80.93(19) . . ?
As6B S17 Bi6A 0.00(9) 5_666 5_666 ?
As6B S17 As8B 94.4(2) 5_666 1_565 ?
Bi6A S17 As8B 94.4(2) 5_666 1_565 ?
As6B S17 Bi8A 94.4(2) 5_666 1_565 ?
Bi6A S17 Bi8A 94.4(2) 5_666 1_565 ?
As8B S17 Bi8A 0.00(9) 1_565 1_565 ?
As6B S17 Pb3 99.10(17) 5_666 5_666 ?
Bi6A S17 Pb3 99.10(17) 5_666 5_666 ?
As8B S17 Pb3 94.98(16) 1_565 5_666 ?
Bi8A S17 Pb3 94.98(16) 1_565 5_666 ?
As6B S17 Bi7A 167.7(3) 5_666 1_565 ?
Bi6A S17 Bi7A 167.7(3) 5_666 1_565 ?
As8B S17 Bi7A 95.3(3) 1_565 1_565 ?
Bi8A S17 Bi7A 95.3(3) 1_565 1_565 ?
Pb3 S17 Bi7A 87.5(2) 5_666 1_565 ?
As6B S17 Bi5A 94.3(2) 5_666 5_666 ?
Bi6A S17 Bi5A 94.3(2) 5_666 5_666 ?
As8B S17 Bi5A 168.5(3) 1_565 5_666 ?
Bi8A S17 Bi5A 168.5(3) 1_565 5_666 ?
Pb3 S17 Bi5A 91.07(18) 5_666 5_666 ?
Bi7A S17 Bi5A 75.1(3) 1_565 5_666 ?
Bi7A S18 Bi5A 84.2(4) 5_756 1_655 ?
Bi7A S18 Bi8A 95.1(3) 5_756 5_656 ?
Bi5A S18 Bi8A 173.2(2) 1_655 5_656 ?
Bi7A S18 Bi6A 173.2(3) 5_756 . ?
Bi5A S18 Bi6A 93.9(2) 1_655 . ?
Bi8A S18 Bi6A 86.1(3) 5_656 . ?
Bi7A S18 Pb4 92.6(2) 5_756 . ?
Bi5A S18 Pb4 95.7(2) 1_655 . ?
Bi8A S18 Pb4 91.1(2) 5_656 . ?
Bi6A S18 Pb4 94.1(2) . . ?
As7B S19 Bi7A 6.3(3) . . ?
As7B S19 Bi8A 106.2(2) . . ?
Bi7A S19 Bi8A 100.3(3) . . ?
As7B S19 Pb7 93.7(2) . 1_545 ?
Bi7A S19 Pb7 96.1(2) . 1_545 ?
Bi8A S19 Pb7 90.85(18) . 1_545 ?
As7B S20 Bi7A 8.4(4) 1_455 1_455 ?
As7B S20 Bi8A 104.7(2) 1_455 . ?
Bi7A S20 Bi8A 96.7(3) 1_455 . ?
As7B S20 Pb7 97.33(19) 1_455 2_646 ?
Bi7A S20 Pb7 99.4(2) 1_455 2_646 ?
Bi8A S20 Pb7 85.91(13) . 2_646 ?
As7B S20 Pb9 86.7(2) 1_455 1_455 ?
Bi7A S20 Pb9 91.2(3) 1_455 1_455 ?
Bi8A S20 Pb9 138.61(18) . 1_455 ?
Pb7 S20 Pb9 132.79(18) 2_646 1_455 ?
As7B S20 Na9 86.7(2) 1_455 1_455 ?
Bi7A S20 Na9 91.2(3) 1_455 1_455 ?
Bi8A S20 Na9 138.61(18) . 1_455 ?
Pb7 S20 Na9 132.79(18) 2_646 1_455 ?
Pb9 S20 Na9 0.00(7) 1_455 1_455 ?
As1 S21 Bi3A 102.5(3) . . ?
As1 S21 Bi1A 108.6(2) . 7_556 ?
Bi3A S21 Bi1A 90.1(3) . 7_556 ?
As1 S21 Pb8 101.5(2) . 8_456 ?
Bi3A S21 Pb8 154.3(3) . 8_456 ?
Bi1A S21 Pb8 90.76(18) 7_556 8_456 ?
As1 S21 Bi11 136.0(3) . . ?
Bi3A S21 Bi11 67.17(17) . . ?
Bi1A S21 Bi11 114.0(2) 7_556 . ?
Pb8 S21 Bi11 89.14(15) 8_456 . ?
As1 S22 Bi1A 108.1(2) . 7_656 ?
As1 S22 Pb8 100.3(2) . 7_656 ?
Bi1A S22 Pb8 89.62(16) 7_656 7_656 ?
As1 S22 Bi4A 102.2(2) . . ?
Bi1A S22 Bi4A 90.93(18) 7_656 . ?
Pb8 S22 Bi4A 156.1(2) 7_656 . ?
As2A S23 Bi2B 5.0(5) . . ?
As2A S23 Bi1A 92.3(4) . . ?
Bi2B S23 Bi1A 96.5(3) . . ?
As2A S23 Bi2A 101.3(4) . . ?
Bi2B S23 Bi2A 96.8(3) . . ?
Bi1A S23 Bi2A 165.1(2) . . ?
As2A S23 Pb5 96.8(3) . . ?
Bi2B S23 Pb5 99.2(2) . . ?
Bi1A S23 Pb5 94.32(16) . . ?
Bi2A S23 Pb5 90.12(16) . . ?
As2A S24 Bi2B 2.8(3) . . ?
As2A S24 Bi2A 102.1(3) . 1_655 ?
Bi2B S24 Bi2A 100.3(2) . 1_655 ?
As2A S24 Bi1A 87.1(4) . . ?
Bi2B S24 Bi1A 88.6(3) . . ?
Bi2A S24 Bi1A 168.8(3) 1_655 . ?
As2A S24 Pb6 93.8(3) . . ?
Bi2B S24 Pb6 96.1(2) . . ?
Bi2A S24 Pb6 94.8(2) 1_655 . ?
Bi1A S24 Pb6 90.90(18) . . ?
As3B S25 Bi3A 8.36(16) . . ?
As3B S25 Bi2A 92.7(3) . . ?
Bi3A S25 Bi2A 91.9(3) . . ?
As3B S25 Bi4A 97.2(2) . . ?
Bi3A S25 Bi4A 97.0(3) . . ?
Bi2A S25 Bi4A 168.2(2) . . ?
As3B S25 Bi2B 174.5(3) . . ?
Bi3A S25 Bi2B 167.2(3) . . ?
Bi2A S25 Bi2B 90.87(18) . . ?
Bi4A S25 Bi2B 78.8(2) . . ?
As3B S26 Bi3A 8.31(16) 1_655 1_655 ?
As3B S26 Bi2A 91.7(3) 1_655 1_655 ?
Bi3A S26 Bi2A 91.9(3) 1_655 1_655 ?
As3B S26 As2B 91.7(3) 1_655 1_655 ?
Bi3A S26 As2B 91.9(3) 1_655 1_655 ?
Bi2A S26 As2B 0.00(5) 1_655 1_655 ?
As3B S26 Bi4A 99.4(2) 1_655 . ?
Bi3A S26 Bi4A 98.6(3) 1_655 . ?
Bi2A S26 Bi4A 168.4(3) 1_655 . ?
As2B S26 Bi4A 168.4(3) 1_655 . ?
As11 S27 Bi11 25.97(10) 2_656 2_656 ?
As11 S27 Bi4A 89.9(2) 2_656 . ?
Bi11 S27 Bi4A 89.4(2) 2_656 . ?
As11 S27 Bi11 108.6(3) 2_656 1_655 ?
Bi11 S27 Bi11 98.1(2) 2_656 1_655 ?
Bi4A S27 Bi11 151.8(2) . 1_655 ?
As11 S27 Bi3A 173.2(3) 2_656 1_655 ?
Bi11 S27 Bi3A 149.1(2) 2_656 1_655 ?
Bi4A S27 Bi3A 95.0(2) . 1_655 ?
Bi11 S27 Bi3A 65.1(2) 1_655 1_655 ?
As11 S28 Bi11 23.99(9) 2_656 2_656 ?
As11 S28 Bi4A 84.8(2) 2_656 . ?
Bi11 S28 Bi4A 82.74(19) 2_656 . ?
As11 S28 Bi11 113.1(2) 2_656 . ?
Bi11 S28 Bi11 100.56(18) 2_656 . ?
Bi4A S28 Bi11 142.54(18) . . ?
As11 S28 Bi3A 164.9(2) 2_656 . ?
Bi11 S28 Bi3A 141.4(2) 2_656 . ?
Bi4A S28 Bi3A 88.8(2) . . ?
Bi11 S28 Bi3A 65.3(2) . . ?
As11 S28 Pb10 101.10(18) 2_656 . ?
Bi11 S28 Pb10 125.0(2) 2_656 . ?
Bi4A S28 Pb10 91.75(15) . . ?
Bi11 S28 Pb10 114.9(2) . . ?
Bi3A S28 Pb10 92.72(19) . . ?
Pb7 S29 Pb7 88.61(17) 2_646 1_545 ?
Bi11 S30 Bi11 90.0(2) 2_556 . ?
Bi11 S30 Pb8 177.22(12) 2_556 8_456 ?
Bi11 S30 Pb8 91.73(5) . 8_456 ?
Bi11 S30 Pb8 91.73(5) 2_556 7_556 ?
Bi11 S30 Pb8 177.22(12) . 7_556 ?
Pb8 S30 Pb8 86.61(18) 8_456 7_556 ?
As11 S31 Na9 100.93(18) . 1_455 ?
As11 S31 Pb9 100.93(18) . 1_455 ?
Na9 S31 Pb9 0.00(6) 1_455 1_455 ?
As11 S31 Pb10 101.21(17) . . ?
Na9 S31 Pb10 83.34(12) 1_455 . ?
Pb9 S31 Pb10 83.34(12) 1_455 . ?
As11 S31 Na10 97.27(18) . 2_656 ?
Na9 S31 Na10 161.78(15) 1_455 2_656 ?
Pb9 S31 Na10 161.78(15) 1_455 2_656 ?
Pb10 S31 Na10 94.08(14) . 2_656 ?
As11 S31 Na9 96.75(17) . 2_656 ?
Na9 S31 Na9 96.15(14) 1_455 2_656 ?
Pb9 S31 Na9 96.15(14) 1_455 2_656 ?
Pb10 S31 Na9 161.81(15) . 2_656 ?
Na10 S31 Na9 80.71(12) 2_656 2_656 ?

_geom_angle_special_details
;
The occurrence of irrelevant angles is due to the
structural complexity of tazieffite which is characterized 
by mixed and/or partially occupied sites. These irrelevant angles
are only fictitious values, which correspond to split sites.
; 
_diffrn_measured_fraction_theta_max    0.863
_diffrn_reflns_theta_full              32.54
_diffrn_measured_fraction_theta_full   0.863
_refine_diff_density_max    2.052
_refine_diff_density_min   -2.894
_refine_diff_density_rms    0.280